#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:06:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180003 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/97/7029700.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7029700
loop_
_publ_author_name
'Zhang, Yu-Teng'
'Huang, Peng'
'Qin, Chao'
'Yan, Li-Kai'
'Song, Bai-Qiao'
'Yang, Zhao-Xia'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
_publ_section_title
;
 A novel organic-inorganic hybrid constructed from the Nyman-type
 dititanoniobate [Ti2Nb8O28](8-) and copper-organic cations.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9847
_journal_page_last               9850
_journal_paper_doi               10.1039/c4dt00507d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C16 H92 Cu4 N16 Nb8 O42 Ti2'
_chemical_formula_weight         2247.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.834(5)
_cell_angle_beta                 109.562(5)
_cell_angle_gamma                105.878(5)
_cell_formula_units_Z            1
_cell_length_a                   11.059(5)
_cell_length_b                   12.347(5)
_cell_length_c                   15.178(5)
_cell_measurement_reflns_used    9094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.01
_cell_volume                     1762.2(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz,2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9094
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.739
_exptl_absorpt_correction_T_max  0.6531
_exptl_absorpt_correction_T_min  0.4937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.010
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.0137(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6132
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0920P)²+8.0990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                5434
_reflns_number_total             6132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00507d2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7029700.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.07084(10) 0.40034(8) -0.00180(7) 0.0137(2) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.5000 0.0000 0.0313(3) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.5000 -0.5000 0.0329(3) Uani 1 2 d S . .
Cu3 Cu 0.0000 1.0000 0.0000 0.0339(3) Uani 1 2 d S . .
Cu4 Cu 0.5000 1.0000 0.5000 0.0409(3) Uani 1 2 d S . .
Nb1 Nb 0.27011(5) 0.68861(5) 0.12040(4) 0.01832(18) Uani 1 1 d . . .
Nb2 Nb 0.12887(5) 0.59144(5) -0.11964(4) 0.01745(17) Uani 1 1 d . . .
Nb3 Nb 0.06692(5) 0.69997(5) 0.23901(4) 0.01819(18) Uani 1 1 d . . .
Nb4 Nb -0.21549(5) 0.50852(5) -0.23710(4) 0.01920(18) Uani 1 1 d . . .
O1 O -0.0966(4) 0.5586(4) 0.2132(3) 0.0216(9) Uani 1 1 d . . .
O2 O 0.2242(4) 0.7846(4) 0.2127(3) 0.0216(9) Uani 1 1 d . . .
O3 O -0.0564(4) 0.7094(4) 0.1101(3) 0.0205(9) Uani 1 1 d . . .
O4 O 0.0602(4) 0.5421(3) 0.1038(3) 0.0165(8) Uani 1 1 d . . .
O5 O 0.1072(4) 0.6910(3) 0.0009(3) 0.0174(8) Uani 1 1 d . . .
O6 O 0.4177(5) 0.7931(4) 0.1243(4) 0.0330(11) Uani 1 1 d . . .
O7 O 0.2736(5) 0.6923(4) -0.1213(4) 0.0330(11) Uani 1 1 d . . .
O8 O 0.2199(4) 0.5378(4) -0.0010(3) 0.0181(8) Uani 1 1 d . . .
O9 O -0.0248(4) 0.6128(4) -0.2100(3) 0.0231(9) Uani 1 1 d . . .
O10 O -0.1865(4) 0.3724(4) -0.3127(3) 0.0227(9) Uani 1 1 d . . .
O11 O -0.3254(5) 0.5457(5) -0.3290(3) 0.0356(11) Uani 1 1 d . . .
O12 O -0.1827(4) 0.6240(4) -0.1059(3) 0.0219(9) Uani 1 1 d . . .
O13 O 0.0728(5) 0.8157(4) 0.3344(3) 0.0332(11) Uani 1 1 d . . .
O14 O 0.3448(4) 0.6105(4) 0.2088(3) 0.0219(9) Uani 1 1 d . . .
O1W O 0.2376(7) 1.1749(6) 0.0770(6) 0.073(2) Uani 1 1 d . . .
O2W O 0.2241(6) 0.6327(5) -0.5013(4) 0.0510(15) Uani 1 1 d . . .
O3W O 0.6989(10) 1.1168(7) 0.4627(7) 0.097(3) Uani 1 1 d . . .
O5W O 0.4280(12) 1.1779(11) 0.0003(11) 0.057(3) Uani 0.50 1 d P . .
O6WA O -0.564(2) 0.5962(19) -0.3703(16) 0.087(6) Uiso 0.40 1 d P A 1
O6WB O -0.6018(13) 0.4976(12) -0.4587(10) 0.078(3) Uiso 0.60 1 d P B 2
O7W O -0.3148(13) 0.9705(11) 0.2750(12) 0.077(5) Uani 0.50 1 d P C 2
O8W O 0.3325(15) 0.7902(16) -0.2559(9) 0.099(7) Uani 0.50 1 d P D 2
N1 N 0.0730(7) 0.9616(5) 0.1257(4) 0.0427(16) Uani 1 1 d D E 2
N2 N -0.0680(8) 1.1053(6) 0.0749(5) 0.0467(17) Uani 1 1 d D E 2
N3 N 0.3574(9) 1.0341(7) 0.3982(7) 0.070(3) Uani 1 1 d . F 2
N5 N 0.5245(6) 0.5472(6) -0.1124(5) 0.0415(15) Uani 1 1 d . G 2
N6 N 0.3434(6) 0.3519(6) -0.1064(5) 0.0414(15) Uani 1 1 d . G 2
N7 N 0.1194(7) 0.4367(6) -0.4097(5) 0.0401(15) Uani 1 1 d . H 2
N8 N -0.0268(7) 0.3577(6) -0.6116(4) 0.0404(15) Uani 1 1 d . H 2
C1A C 0.058(3) 1.0429(18) 0.2037(14) 0.059(6) Uiso 0.45 1 d PD E 1
H1AA H 0.0939 1.0438 0.2717 0.071 Uiso 0.45 1 calc PR E 1
H1AB H 0.0868 1.0009 0.1576 0.071 Uiso 0.45 1 calc PR E 1
C2A C -0.0004(14) 1.1200(13) 0.1815(7) 0.043(3) Uiso 0.60 1 d PD E 1
H2AA H 0.0250 1.1882 0.2396 0.052 Uiso 0.60 1 calc PR E 1
H2AB H 0.0183 1.1472 0.1305 0.052 Uiso 0.60 1 calc PR E 1
C1B C 0.0028(16) 0.9981(14) 0.1868(10) 0.039(3) Uiso 0.55 1 d PD E 2
H1BA H 0.0718 1.0377 0.2553 0.047 Uiso 0.55 1 calc PR E 2
H1BB H -0.0630 0.9256 0.1843 0.047 Uiso 0.55 1 calc PR E 2
C2B C -0.072(3) 1.077(2) 0.1630(13) 0.053(5) Uiso 0.40 1 d PD . .
H2BA H -0.1287 1.0454 0.0917 0.064 Uiso 0.40 1 calc PR E 1
H2BB H -0.1217 1.0876 0.2041 0.064 Uiso 0.40 1 calc PR E 1
C3A C 0.3125(19) 1.1239(17) 0.4562(14) 0.047(4) Uiso 0.50 1 d P F 1
H3AA H 0.2638 1.1607 0.4150 0.071 Uiso 0.50 1 d PR F 1
H3AB H 0.2579 1.0889 0.4877 0.071 Uiso 0.50 1 d PR F 1
C4A C 0.4485(17) 1.2179(15) 0.5369(12) 0.039(4) Uiso 0.50 1 d P F 1
H4AA H 0.4325 1.2787 0.5792 0.047 Uiso 0.50 1 calc PR F 1
H4AB H 0.5061 1.2565 0.5079 0.047 Uiso 0.50 1 calc PR F 1
C3B C 0.356(3) 1.150(2) 0.4394(17) 0.070(6) Uiso 0.50 1 d P F 2
H3BA H 0.2615 1.1474 0.4113 0.084 Uiso 0.50 1 calc PR F 2
H3BB H 0.4126 1.2089 0.4219 0.084 Uiso 0.50 1 calc PR F 2
C4B C 0.413(2) 1.191(2) 0.5595(16) 0.064(5) Uiso 0.50 1 d P F 2
H4BA H 0.4484 1.2773 0.5885 0.077 Uiso 0.50 1 calc PR F 2
H4BB H 0.3385 1.1572 0.5774 0.077 Uiso 0.50 1 calc PR F 2
C5 C 0.3500(8) 0.3445(8) -0.2035(5) 0.044(2) Uani 1 1 d . . .
H5A H 0.2587 0.2975 -0.2574 0.053 Uiso 1 1 calc R G 2
H5B H 0.4123 0.3050 -0.2118 0.053 Uiso 1 1 calc R G 2
C6 C 0.4011(7) 0.4690(7) -0.2071(5) 0.0391(18) Uani 1 1 d . G .
H6A H 0.4256 0.4664 -0.2630 0.047 Uiso 1 1 calc R I 2
H6B H 0.3286 0.5009 -0.2159 0.047 Uiso 1 1 calc R I 2
C7 C 0.0687(12) 0.3005(9) -0.5725(6) 0.061(3) Uani 1 1 d . . .
H7A H 0.1571 0.3393 -0.5734 0.074 Uiso 1 1 calc R H 2
H7B H 0.0312 0.2166 -0.6139 0.074 Uiso 1 1 calc R H 2
C8 C 0.0895(11) 0.3111(9) -0.4648(6) 0.053(2) Uani 1 1 d . H .
H8A H 0.0065 0.2581 -0.4650 0.064 Uiso 1 1 calc R J 2
H8B H 0.1660 0.2884 -0.4333 0.064 Uiso 1 1 calc R J 2
N4 N 0.5171(8) 1.1505(7) 0.5961(6) 0.062(2) Uani 1 1 d . F .
O9WA O -0.3620(19) 1.0569(17) 0.0040(14) 0.118(6) Uiso 0.60 1 d P K 1
O9WB O -0.413(3) 0.967(2) -0.210(2) 0.117(8) Uiso 0.40 1 d P L 2
O4W O -0.0553(10) 0.9619(9) 0.3952(7) 0.107(3) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Ti1 O12 105.37(19) 2_565 2_565
O3 Ti1 O5 97.14(18) 2_565 2_565
O12 Ti1 O5 95.87(18) 2_565 2_565
O3 Ti1 O8 95.80(18) 2_565 .
O12 Ti1 O8 96.43(18) 2_565 .
O5 Ti1 O8 159.11(17) 2_565 .
O3 Ti1 O4 86.76(17) 2_565 2_565
O12 Ti1 O4 167.88(17) 2_565 2_565
O5 Ti1 O4 82.38(16) 2_565 2_565
O8 Ti1 O4 82.05(16) . 2_565
O3 Ti1 O4 167.79(17) 2_565 .
O12 Ti1 O4 86.84(17) 2_565 .
O5 Ti1 O4 81.42(15) 2_565 .
O8 Ti1 O4 82.46(15) . .
O4 Ti1 O4 81.03(16) 2_565 .
O3 Ti1 Nb3 36.18(13) 2_565 2_565
O12 Ti1 Nb3 141.54(13) 2_565 2_565
O5 Ti1 Nb3 90.48(12) 2_565 2_565
O8 Ti1 Nb3 90.34(12) . 2_565
O4 Ti1 Nb3 50.59(10) 2_565 2_565
O4 Ti1 Nb3 131.62(11) . 2_565
O3 Ti1 Nb4 141.09(13) 2_565 2_565
O12 Ti1 Nb4 35.73(13) 2_565 2_565
O5 Ti1 Nb4 89.84(12) 2_565 2_565
O8 Ti1 Nb4 90.33(12) . 2_565
O4 Ti1 Nb4 132.15(11) 2_565 2_565
O4 Ti1 Nb4 51.12(10) . 2_565
Nb3 Ti1 Nb4 177.26(3) 2_565 2_565
O3 Ti1 Ti1 127.50(14) 2_565 2_565
O12 Ti1 Ti1 127.13(14) 2_565 2_565
O5 Ti1 Ti1 79.32(12) 2_565 2_565
O8 Ti1 Ti1 79.79(12) . 2_565
O4 Ti1 Ti1 40.74(10) 2_565 2_565
O4 Ti1 Ti1 40.29(10) . 2_565
Nb3 Ti1 Ti1 91.33(4) 2_565 2_565
Nb4 Ti1 Ti1 91.41(4) 2_565 2_565
O3 Ti1 Nb1 85.32(13) 2_565 2_565
O12 Ti1 Nb1 132.82(14) 2_565 2_565
O5 Ti1 Nb1 36.96(12) 2_565 2_565
O8 Ti1 Nb1 128.69(12) . 2_565
O4 Ti1 Nb1 46.71(10) 2_565 2_565
O4 Ti1 Nb1 86.38(10) . 2_565
Nb3 Ti1 Nb1 61.61(2) 2_565 2_565
Nb4 Ti1 Nb1 119.77(3) 2_565 2_565
Ti1 Ti1 Nb1 60.62(4) 2_565 2_565
O3 Ti1 Nb2 84.65(14) 2_565 .
O12 Ti1 Nb2 133.34(14) 2_565 .
O5 Ti1 Nb2 128.61(12) 2_565 .
O8 Ti1 Nb2 36.92(11) . .
O4 Ti1 Nb2 46.32(10) 2_565 .
O4 Ti1 Nb2 86.82(11) . .
Nb3 Ti1 Nb2 61.74(3) 2_565 .
Nb4 Ti1 Nb2 119.94(4) 2_565 .
Ti1 Ti1 Nb2 60.74(4) 2_565 .
Nb1 Ti1 Nb2 92.76(3) 2_565 .
O3 Ti1 Nb1 132.81(14) 2_565 .
O12 Ti1 Nb1 85.08(14) 2_565 .
O5 Ti1 Nb1 128.02(12) 2_565 .
O8 Ti1 Nb1 37.01(11) . .
O4 Ti1 Nb1 86.58(11) 2_565 .
O4 Ti1 Nb1 46.65(10) . .
Nb3 Ti1 Nb1 119.84(3) 2_565 .
Nb4 Ti1 Nb1 61.85(2) 2_565 .
Ti1 Ti1 Nb1 60.49(4) 2_565 .
Nb1 Ti1 Nb1 121.11(3) 2_565 .
Nb2 Ti1 Nb1 58.11(3) . .
N5 Cu1 N5 180.0(4) 2_665 .
N5 Cu1 N6 85.6(3) 2_665 2_665
N5 Cu1 N6 94.4(3) . 2_665
N5 Cu1 N6 94.4(3) 2_665 .
N5 Cu1 N6 85.6(3) . .
N6 Cu1 N6 180.000(1) 2_665 .
N7 Cu2 N7 180.000(1) 2_564 .
N7 Cu2 N8 85.0(3) 2_564 2_564
N7 Cu2 N8 95.0(3) . 2_564
N7 Cu2 N8 95.0(3) 2_564 .
N7 Cu2 N8 85.0(3) . .
N8 Cu2 N8 180.000(1) 2_564 .
N2 Cu3 N2 180.0(3) . 2_575
N2 Cu3 N1 85.7(2) . .
N2 Cu3 N1 94.3(2) 2_575 .
N2 Cu3 N1 94.3(2) . 2_575
N2 Cu3 N1 85.7(2) 2_575 2_575
N1 Cu3 N1 180.0(3) . 2_575
N4 Cu4 N4 180.000(2) . 2_676
N4 Cu4 N3 84.6(3) . .
N4 Cu4 N3 95.4(3) 2_676 .
N4 Cu4 N3 95.4(3) . 2_676
N4 Cu4 N3 84.6(3) 2_676 2_676
N3 Cu4 N3 180.000(3) . 2_676
O6 Nb1 O2 102.7(2) . .
O6 Nb1 O14 103.7(2) . .
O2 Nb1 O14 94.65(18) . .
O6 Nb1 O8 102.9(2) . .
O2 Nb1 O8 152.48(16) . .
O14 Nb1 O8 89.14(17) . .
O6 Nb1 O5 103.2(2) . .
O2 Nb1 O5 89.96(17) . .
O14 Nb1 O5 150.94(16) . .
O8 Nb1 O5 74.35(15) . .
O6 Nb1 O4 176.35(19) . .
O2 Nb1 O4 79.36(15) . .
O14 Nb1 O4 79.01(15) . .
O8 Nb1 O4 74.64(14) . .
O5 Nb1 O4 73.68(14) . .
O6 Nb1 Nb2 91.44(16) . .
O2 Nb1 Nb2 129.62(13) . .
O14 Nb1 Nb2 128.82(12) . .
O8 Nb1 Nb2 39.67(11) . .
O5 Nb1 Nb2 39.67(11) . .
O4 Nb1 Nb2 84.95(9) . .
O6 Nb1 Ti1 137.20(17) . 2_565
O2 Nb1 Ti1 76.94(12) . 2_565
O14 Nb1 Ti1 119.02(12) . 2_565
O8 Nb1 Ti1 77.42(11) . 2_565
O5 Nb1 Ti1 34.78(10) . 2_565
O4 Nb1 Ti1 40.02(9) . 2_565
Nb2 Nb1 Ti1 61.15(2) . 2_565
O6 Nb1 Ti1 137.53(16) . .
O2 Nb1 Ti1 119.76(13) . .
O14 Nb1 Ti1 76.23(13) . .
O8 Nb1 Ti1 35.28(11) . .
O5 Nb1 Ti1 76.60(11) . .
O4 Nb1 Ti1 40.42(9) . .
Nb2 Nb1 Ti1 60.92(2) . .
Ti1 Nb1 Ti1 58.89(3) 2_565 .
O6 Nb1 Nb3 134.67(16) . .
O2 Nb1 Nb3 32.09(12) . .
O14 Nb1 Nb3 84.13(12) . .
O8 Nb1 Nb3 122.05(11) . .
O5 Nb1 Nb3 84.73(11) . .
O4 Nb1 Nb3 47.55(9) . .
Nb2 Nb1 Nb3 118.41(3) . .
Ti1 Nb1 Nb3 57.27(3) 2_565 .
Ti1 Nb1 Nb3 87.80(3) . .
O6 Nb1 Nb4 134.87(17) . 2_565
O2 Nb1 Nb4 84.34(13) . 2_565
O14 Nb1 Nb4 31.26(12) . 2_565
O8 Nb1 Nb4 84.95(11) . 2_565
O5 Nb1 Nb4 121.55(11) . 2_565
O4 Nb1 Nb4 48.05(9) . 2_565
Nb2 Nb1 Nb4 118.38(3) . 2_565
Ti1 Nb1 Nb4 87.93(3) 2_565 2_565
Ti1 Nb1 Nb4 57.48(3) . 2_565
Nb3 Nb1 Nb4 61.39(2) . 2_565
O7 Nb2 O9 103.7(2) . .
O7 Nb2 O1 103.2(2) . 2_565
O9 Nb2 O1 93.46(18) . 2_565
O7 Nb2 O5 103.22(19) . .
O9 Nb2 O5 89.86(17) . .
O1 Nb2 O5 151.75(16) 2_565 .
O7 Nb2 O8 102.1(2) . .
O9 Nb2 O8 152.32(16) . .
O1 Nb2 O8 90.27(17) 2_565 .
O5 Nb2 O8 74.57(16) . .
O7 Nb2 O4 175.61(19) . 2_565
O9 Nb2 O4 79.57(15) . 2_565
O1 Nb2 O4 79.38(15) 2_565 2_565
O5 Nb2 O4 73.65(14) . 2_565
O8 Nb2 O4 74.19(14) . 2_565
O7 Nb2 Nb1 90.96(16) . .
O9 Nb2 Nb1 129.67(13) . .
O1 Nb2 Nb1 130.04(13) 2_565 .
O5 Nb2 Nb1 39.81(11) . .
O8 Nb2 Nb1 39.78(11) . .
O4 Nb2 Nb1 84.67(9) 2_565 .
O7 Nb2 Ti1 136.78(17) . .
O9 Nb2 Ti1 119.51(12) . .
O1 Nb2 Ti1 77.27(13) 2_565 .
O5 Nb2 Ti1 76.71(11) . .
O8 Nb2 Ti1 35.28(11) . .
O4 Nb2 Ti1 39.95(9) 2_565 .
Nb1 Nb2 Ti1 60.97(3) . .
O7 Nb2 Ti1 137.11(16) . 2_565
O9 Nb2 Ti1 77.16(13) . 2_565
O1 Nb2 Ti1 119.63(12) 2_565 2_565
O5 Nb2 Ti1 34.45(10) . 2_565
O8 Nb2 Ti1 77.19(11) . 2_565
O4 Nb2 Ti1 40.28(9) 2_565 2_565
Nb1 Nb2 Ti1 60.79(3) . 2_565
Ti1 Nb2 Ti1 58.79(3) . 2_565
O7 Nb2 Nb3 135.33(16) . 2_565
O9 Nb2 Nb3 83.87(13) . 2_565
O1 Nb2 Nb3 32.16(12) 2_565 2_565
O5 Nb2 Nb3 120.97(11) . 2_565
O8 Nb2 Nb3 84.84(11) . 2_565
O4 Nb2 Nb3 47.44(9) 2_565 2_565
Nb1 Nb2 Nb3 118.14(2) . 2_565
Ti1 Nb2 Nb3 57.17(3) . 2_565
Ti1 Nb2 Nb3 87.55(3) 2_565 2_565
O7 Nb2 Nb4 135.30(17) . .
O9 Nb2 Nb4 31.67(12) . .
O1 Nb2 Nb4 83.96(12) 2_565 .
O5 Nb2 Nb4 84.29(11) . .
O8 Nb2 Nb4 122.13(11) . .
O4 Nb2 Nb4 48.11(9) 2_565 .
Nb1 Nb2 Nb4 118.201(19) . .
Ti1 Nb2 Nb4 87.92(3) . .
Ti1 Nb2 Nb4 57.43(3) 2_565 .
Nb3 Nb2 Nb4 61.337(19) 2_565 .
O13 Nb3 O10 103.4(2) . 2_565
O13 Nb3 O2 101.8(2) . .
O10 Nb3 O2 87.76(18) 2_565 .
O13 Nb3 O1 104.4(2) . .
O10 Nb3 O1 88.14(18) 2_565 .
O2 Nb3 O1 153.78(16) . .
O13 Nb3 O3 105.2(2) . .
O10 Nb3 O3 151.40(16) 2_565 .
O2 Nb3 O3 85.89(17) . .
O1 Nb3 O3 85.41(17) . .
O13 Nb3 O4 178.56(19) . .
O10 Nb3 O4 77.53(15) 2_565 .
O2 Nb3 O4 77.11(15) . .
O1 Nb3 O4 76.72(14) . .
O3 Nb3 O4 73.87(15) . .
O13 Nb3 Ti1 137.02(17) . 2_565
O10 Nb3 Ti1 119.56(12) 2_565 2_565
O2 Nb3 Ti1 79.63(12) . 2_565
O1 Nb3 Ti1 79.96(12) . 2_565
O3 Nb3 Ti1 31.84(11) . 2_565
O4 Nb3 Ti1 42.04(9) . 2_565
O13 Nb3 Nb1 132.57(16) . .
O10 Nb3 Nb1 78.44(12) 2_565 .
O2 Nb3 Nb1 30.99(12) . .
O1 Nb3 Nb1 123.03(11) . .
O3 Nb3 Nb1 81.86(12) . .
O4 Nb3 Nb1 46.38(9) . .
Ti1 Nb3 Nb1 61.11(3) 2_565 .
O13 Nb3 Nb2 135.18(16) . 2_565
O10 Nb3 Nb2 79.09(13) 2_565 2_565
O2 Nb3 Nb2 123.03(12) . 2_565
O1 Nb3 Nb2 30.97(11) . 2_565
O3 Nb3 Nb2 81.13(12) . 2_565
O4 Nb3 Nb2 45.97(9) . 2_565
Ti1 Nb3 Nb2 61.09(2) 2_565 2_565
Nb1 Nb3 Nb2 92.10(3) . 2_565
O11 Nb4 O14 103.9(2) . 2_565
O11 Nb4 O10 104.7(2) . .
O14 Nb4 O10 87.41(18) 2_565 .
O11 Nb4 O9 104.4(2) . .
O14 Nb4 O9 151.55(17) 2_565 .
O10 Nb4 O9 87.90(18) . .
O11 Nb4 O12 104.9(2) . .
O14 Nb4 O12 84.82(17) 2_565 .
O10 Nb4 O12 150.41(17) . .
O9 Nb4 O12 85.54(18) . .
O11 Nb4 O4 178.85(19) . 2_565
O14 Nb4 O4 75.77(15) 2_565 2_565
O10 Nb4 O4 76.45(15) . 2_565
O9 Nb4 O4 75.85(15) . 2_565
O12 Nb4 O4 73.97(15) . 2_565
O11 Nb4 Ti1 136.80(17) . 2_565
O14 Nb4 Ti1 78.35(12) 2_565 2_565
O10 Nb4 Ti1 118.52(12) . 2_565
O9 Nb4 Ti1 79.35(12) . 2_565
O12 Nb4 Ti1 31.89(11) . 2_565
O4 Nb4 Ti1 42.08(9) 2_565 2_565
O11 Nb4 Nb2 134.70(17) . .
O14 Nb4 Nb2 121.40(12) 2_565 .
O10 Nb4 Nb2 78.59(12) . .
O9 Nb4 Nb2 30.39(12) . .
O12 Nb4 Nb2 81.27(12) . .
O4 Nb4 Nb2 45.66(8) 2_565 .
Ti1 Nb4 Nb2 60.85(2) 2_565 .
O11 Nb4 Nb1 133.84(17) . 2_565
O14 Nb4 Nb1 30.14(12) 2_565 2_565
O10 Nb4 Nb1 77.68(12) . 2_565
O9 Nb4 Nb1 121.70(12) . 2_565
O12 Nb4 Nb1 81.38(12) . 2_565
O4 Nb4 Nb1 45.91(9) 2_565 2_565
Ti1 Nb4 Nb1 60.67(3) 2_565 2_565
Nb2 Nb4 Nb1 91.36(2) . 2_565
Nb2 O1 Nb3 116.87(19) 2_565 .
Nb1 O2 Nb3 116.9(2) . .
Ti1 O3 Nb3 112.0(2) 2_565 .
Ti1 O4 Ti1 98.97(16) 2_565 .
Ti1 O4 Nb2 93.72(14) 2_565 2_565
Ti1 O4 Nb2 93.55(14) . 2_565
Ti1 O4 Nb1 93.27(14) 2_565 .
Ti1 O4 Nb1 92.93(14) . .
Nb2 O4 Nb1 169.61(18) 2_565 .
Ti1 O4 Nb3 87.37(13) 2_565 .
Ti1 O4 Nb3 173.63(19) . .
Nb2 O4 Nb3 86.59(12) 2_565 .
Nb1 O4 Nb3 86.07(12) . .
Ti1 O4 Nb4 174.22(18) 2_565 2_565
Ti1 O4 Nb4 86.80(13) . 2_565
Nb2 O4 Nb4 86.23(12) 2_565 2_565
Nb1 O4 Nb4 86.04(12) . 2_565
Nb3 O4 Nb4 86.86(13) . 2_565
Ti1 O5 Nb2 109.07(17) 2_565 .
Ti1 O5 Nb1 108.26(18) 2_565 .
Nb2 O5 Nb1 100.52(17) . .
Ti1 O8 Nb2 107.80(18) . .
Ti1 O8 Nb1 107.70(18) . .
Nb2 O8 Nb1 100.55(17) . .
Nb2 O9 Nb4 117.9(2) . .
Nb3 O10 Nb4 119.2(2) 2_565 .
Ti1 O12 Nb4 112.4(2) 2_565 .
Nb1 O14 Nb4 118.6(2) . 2_565
C1B N1 Cu3 107.2(7) . .
C2B N2 Cu3 112.1(10) . .
C3B N3 Cu4 111.1(10) . .
C6 N5 Cu1 109.3(5) . .
C5 N6 Cu1 109.0(5) . .
C8 N7 Cu2 109.0(5) . .
C7 N8 Cu2 109.7(5) . .
C2A C1A C2B 27.7(10) . .
C2A C1A H1AA 120.0 . .
C2B C1A H1AA 120.0 . .
C2A C1A H1AB 120.0 . .
C2B C1A H1AB 120.0 . .
H1AA C1A H1AB 118.0 . .
C2B C2A C1A 95(3) . .
C2B C2A H2AA 112.7 . .
C1A C2A H2AA 112.7 . .
C2B C2A H2AB 112.7 . .
C1A C2A H2AB 112.7 . .
H2AA C2A H2AB 110.2 . .
N1 C1B C2B 119.2(11) . .
N1 C1B H1BA 107.5 . .
C2B C1B H1BA 107.5 . .
N1 C1B H1BB 107.5 . .
C2B C1B H1BB 107.5 . .
H1BA C1B H1BB 107.0 . .
C2A C2B N2 76.8(11) . .
C2A C2B C1B 81(2) . .
N2 C2B C1B 111.9(14) . .
C2A C2B C1A 57(2) . .
N2 C2B C1A 104.6(15) . .
C1B C2B C1A 23.4(9) . .
C2A C2B H2BA 118.0 . .
N2 C2B H2BA 42.4 . .
C1B C2B H2BA 107.6 . .
C1A C2B H2BA 118.0 . .
C2A C2B H2BB 118.0 . .
N2 C2B H2BB 136.4 . .
C1B C2B H2BB 111.0 . .
C1A C2B H2BB 118.0 . .
H2BA C2B H2BB 115.2 . .
C4A C3A H3AA 109.7 . .
C4A C3A H3AB 108.2 . .
H3AA C3A H3AB 109.5 . .
C3A C4A N4 105.4(13) . .
C3A C4A H4AA 110.7 . .
N4 C4A H4AA 110.7 . .
C3A C4A H4AB 110.7 . .
N4 C4A H4AB 110.7 . .
H4AA C4A H4AB 108.8 . .
N3 C3B C4B 110.6(17) . .
N3 C3B H3AA 117.9 . .
C4B C3B H3AA 106.2 . .
N3 C3B H3BA 109.5 . .
C4B C3B H3BA 109.5 . .
H3AA C3B H3BA 8.5 . .
N3 C3B H3BB 109.5 . .
C4B C3B H3BB 109.5 . .
H3AA C3B H3BB 102.7 . .
H3BA C3B H3BB 108.1 . .
N4 C4B C3B 109.8(17) . .
N4 C4B H4BA 109.7 . .
C3B C4B H4BA 109.7 . .
N4 C4B H4BB 109.7 . .
C3B C4B H4BB 109.7 . .
H4BA C4B H4BB 108.2 . .
N6 C5 C6 109.5(6) . .
N6 C5 H5A 109.8 . .
C6 C5 H5A 109.8 . .
N6 C5 H5B 109.8 . .
C6 C5 H5B 109.8 . .
H5A C5 H5B 108.2 . .
N5 C6 C5 109.0(6) . .
N5 C6 H6A 109.9 . .
C5 C6 H6A 109.9 . .
N5 C6 H6B 109.9 . .
C5 C6 H6B 109.9 . .
H6A C6 H6B 108.3 . .
N8 C7 C8 109.2(7) . .
N8 C7 H7A 109.8 . .
C8 C7 H7A 109.8 . .
N8 C7 H7B 109.8 . .
C8 C7 H7B 109.8 . .
H7A C7 H7B 108.3 . .
N7 C8 C7 108.0(7) . .
N7 C8 H8A 110.1 . .
C7 C8 H8A 110.1 . .
N7 C8 H8B 110.1 . .
C7 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
C4B N4 C4A 26.3(10) . .
C4B N4 Cu4 113.9(10) . .
C4A N4 Cu4 108.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O3 1.811(4) 2_565
Ti1 O12 1.833(4) 2_565
Ti1 O5 1.990(4) 2_565
Ti1 O8 2.011(4) .
Ti1 O4 2.134(4) 2_565
Ti1 O4 2.153(4) .
Ti1 Nb3 3.1829(15) 2_565
Ti1 Nb4 3.2080(15) 2_565
Ti1 Ti1 3.259(2) 2_565
Ti1 Nb1 3.3128(18) 2_565
Ti1 Nb2 3.3155(14) .
Ti1 Nb1 3.3171(16) .
Cu1 N5 1.997(6) 2_665
Cu1 N5 1.997(6) .
Cu1 N6 2.008(6) 2_665
Cu1 N6 2.008(6) .
Cu2 N7 2.015(6) 2_564
Cu2 N7 2.015(6) .
Cu2 N8 2.025(6) 2_564
Cu2 N8 2.025(6) .
Cu3 N2 2.000(6) .
Cu3 N2 2.000(6) 2_575
Cu3 N1 2.025(6) .
Cu3 N1 2.025(6) 2_575
Cu4 N4 2.009(7) .
Cu4 N4 2.009(7) 2_676
Cu4 N3 2.018(8) .
Cu4 N3 2.018(8) 2_676
Nb1 O6 1.755(4) .
Nb1 O2 1.922(4) .
Nb1 O14 1.919(4) .
Nb1 O8 2.096(4) .
Nb1 O5 2.098(4) .
Nb1 O4 2.415(4) .
Nb1 Nb2 3.2210(13) .
Nb1 Ti1 3.3128(18) 2_565
Nb1 Nb3 3.3286(12) .
Nb1 Nb4 3.3547(12) 2_565
Nb2 O7 1.750(4) .
Nb2 O9 1.919(4) .
Nb2 O1 1.924(4) 2_565
Nb2 O5 2.091(4) .
Nb2 O8 2.092(4) .
Nb2 O4 2.403(4) 2_565
Nb2 Ti1 3.3244(14) 2_565
Nb2 Nb3 3.3362(14) 2_565
Nb2 Nb4 3.3524(17) .
Nb3 O13 1.764(4) .
Nb3 O10 1.975(4) 2_565
Nb3 O2 1.983(4) .
Nb3 O1 1.991(4) .
Nb3 O3 2.026(4) .
Nb3 O4 2.462(4) .
Nb3 Ti1 3.1829(15) 2_565
Nb3 Nb2 3.3362(14) 2_565
Nb4 O11 1.758(4) .
Nb4 O14 1.983(4) 2_565
Nb4 O10 1.982(4) .
Nb4 O9 1.993(4) .
Nb4 O12 2.026(4) .
Nb4 O4 2.501(4) 2_565
Nb4 Ti1 3.2080(15) 2_565
Nb4 Nb1 3.3547(11) 2_565
O1 Nb2 1.924(4) 2_565
O3 Ti1 1.811(4) 2_565
O4 Ti1 2.134(4) 2_565
O4 Nb2 2.403(4) 2_565
O4 Nb4 2.501(4) 2_565
O5 Ti1 1.990(4) 2_565
O10 Nb3 1.975(4) 2_565
O12 Ti1 1.833(4) 2_565
O14 Nb4 1.983(4) 2_565
N1 C1B 1.468(9) .
N2 C2B 1.465(10) .
N3 C3B 1.44(2) .
N5 C6 1.487(9) .
N6 C5 1.484(10) .
N7 C8 1.474(11) .
N8 C7 1.463(11) .
C1A C2A 1.33(2) .
C1A C2B 1.57(3) .
C1A H1AA 0.9700 .
C1A H1AB 0.9700 .
C2A C2B 0.74(2) .
C2A H2AA 0.9700 .
C2A H2AB 0.9700 .
C1B C2B 1.47(3) .
C1B H1BA 0.9700 .
C1B H1BB 0.9700 .
C2B H2BA 0.9700 .
C2B H2BB 0.9700 .
C3A C4A 1.51(2) .
C3A H3AA 0.9600 .
C3A H3AB 0.9598 .
C4A N4 1.516(18) .
C4A H4AA 0.9700 .
C4A H4AB 0.9700 .
C3B C4B 1.62(3) .
C3B H3AA 1.0117 .
C3B H3BA 0.9700 .
C3B H3BB 0.9700 .
C4B N4 1.37(2) .
C4B H4BA 0.9700 .
C4B H4BB 0.9700 .
C5 C6 1.506(12) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.542(11) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
